[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C23H29N3O3 — CID 95751760

IUPAC[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)oc2ccccc12
InChIInChI=1S/C23H29N3O3/c1-16-17-8-5-6-9-18(17)28-21(16)22(27)26-11-7-10-25(12-13-26)15-20-24-14-19(29-20)23(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3
InChIKeyVZYLYGICNDPJPO-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.37
Rot. Bonds3

About [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 95751760) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID95751760
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)oc2ccccc12
InChIInChI=1S/C23H29N3O3/c1-16-17-8-5-6-9-18(17)28-21(16)22(27)26-11-7-10-25(12-13-26)15-20-24-14-19(29-20)23(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3
InChIKeyVZYLYGICNDPJPO-UHFFFAOYSA-N
XLogP4.37
TPSA62.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 95751894
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2,2-dimethylbutan-1-one
CID 95751939
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 175666902
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 95751871
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 95751950
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 95751783
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(1-cyclopentylpyrazol-3-yl)methanone
CID 95751681
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 95751774
1-[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(4-chlorophenyl)ethanone
CID 95751934

Frequently Asked Questions

What is the IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 95751760) is [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCCN(Cc3ncc(C(C)(C)C)o3)CC2)oc2ccccc12.
What is the InChIKey of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is VZYLYGICNDPJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16-17-8-5-6-9-18(17)28-21(16)22(27)26-11-7-10-25(12-13-26)15-20-24-14-19(29-20)23(2,3)4/h5-6,8-9,14H,7,10-13,15H2,1-4H3.
What are the key properties of [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 395.50 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 95751760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).